annotate README-3ob @ 1:23cb25b1d776 draft

planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_dftb_opt commit 1f0d5da860dd5cd0ffceac7a292773ed53617324

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3ob-3-1
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(c) 2017, Marcus Elstner, Karlsruher Institut für Technologie
All rights reserved

This work is licensed under the Creative Commons Attribution-ShareAlike 4.0
International License. To view a copy of this license, consult the LICENSE file
or visit http://creativecommons.org/licenses/by-sa/4.0/ .

NOTE: The rights holder(s) for this work explicitly require that the attribution
conditions of this license are enforced. Use in part or in whole of this data is
permitted only under the condition that the scientific background of the
Licensed Material will be CITED IN ANY PUBLICATIONS ARISING FROM ITS USE. The
required references are specified in this file and must be included in resulting works.


Description
===========

This set of parameters is part of the Third-Order Parametrization for
Organic and Biological Systems (3OB) has been specifically designed
for Third Order Density Functional Tight Binding (DFTB3) and super-
sedes the MIO parameter set. Main improvements over MIO are improved
geometries for non-covalent bonds as e.g. the hydrogen bond in the
water dimer, a great reduction of the consistent overbinding and an
overall improved performance. Comprehensive benchmark tests for
C-H-N-O can be found in [JCTC2013], for P-S-* in [JCTC2014],
for Mg-Zn-* in [JCTC2015-1], and for Na-F-K-Ca-Cl-Br-I-* in
[JCTC2015-2].

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The following parameter should be generally used for DFTB3/3OB
calculations:

zeta = 4.00 (gamma^h function exponent; DampXHExponent in DFTB+)

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List of all atomic Hubbard derivatives (atomic units):
Br = -0.0573
 C = -0.1492
Ca = -0.0340
Cl = -0.0697
 F = -0.1623
 H = -0.1857
 I = -0.0433
 K = -0.0339
Mg = -0.02
 N = -0.1535
Na = -0.0454
 O = -0.1575
 P = -0.14
 S = -0.11
Zn = -0.03

Maximum angular momenta for calculation input files:

Br = "d"
 C = "p"
Ca = "p"
Cl = "d"
 F = "p"
 H = "s"
 I = "d"
 K = "p"
Mg = "p"
 N = "p"
Na = "p"
 O = "p"
 P = "d"
 S = "d"
Zn = "d"

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For the empirical halogend bond correction described in [JCTC2015-2]
the following parameters are provided:

DFTB3-D3(BJ) Parameters:
a1 = 0.746
a2 = 4.191
s8 = 3.209

General X-Correction parameters (AA and kcal/mol unit system):
c1 = 7.761
c2 = 0.050
c3 = 4.518

Element Pair Parameters (AA and kcal/mol unit system):
O-Cl = 1.237
O-Br = 1.099
O-I  = 1.313
N-Cl = 1.526
N-Br = 1.349
N-I  = 1.521


Relevant Publications
=====================

[JCTC2013] J. Chem. Theory Comput., 2013, 9, 338-354.
[JCTC2014] J. Chem. Theory Comput., 2014, 10, 1518–1537.
[JCTC2015-1] J. Phys. Chem. B, 2015, 119, 1062–1082.
[JCTC2015-2] J. Chem. Theory Comput., 2015, 11, 332–342.


Required references
===================
O - N - C - H:		[JCTC2013]
P,S-*:	    		[JCTC2014]
Mg,Zn-*:		[JCTC2015-1]
Na,F,K,Ca,Cl,Br,I-*:	[JCTC2015-2]